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branch: rosetta:commits 「№20423」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「f3062e576」  code diff
Scheduled at: 2024-05-17 12:13:58.919406
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←f3062e576a1b7c6afb4323b8bf0903d44645d9d8 Updated Ligand Motifs Code ---------------- Merge commit message: set coordinate_constraint to zero for the whole function (creates strange ddg scores otherwise)

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

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replica_docking
Test: linux.gcc.cxx11thread.integration.thread

Failed sub-tests (click for more details):
multithreaded_fixbb


branch: rosetta:commits 「№20422」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「838fff6e5」  code diff
Scheduled at: 2024-05-14 18:17:17.448577
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification ubuntu.clang.code_quality.cppcheck ubuntu.gcc.code_quality.cppcheck code_quality.merge_size serialization linux.clang.code_quality.submodule_regression linux.gcc.code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←838fff6e51abacfb6a38e08b6af958a972013d58 Updated Ligand Motifs Code ---------------- Merge commit message: beautify

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20421」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「90b29648e」  code diff
Scheduled at: 2024-05-14 17:02:57.566036
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.beautify code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←90b29648e50ef0640c19091e916f2b8bcd5eb176 Updated Ligand Motifs Code ---------------- Merge commit message: Adjusting smaller score functions to be derived from ligand.wts and then adjust score terms

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Test: linux.gcc.code_quality.beautification

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20420」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「c7e4abe8c」  code diff
Scheduled at: 2024-05-14 15:41:59.184866
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←c7e4abe8cb85a679df7d9bff4a1242375b32e6b1 Updated Ligand Motifs Code ---------------- Merge commit message: Removed unused call of PDBinfo

Rosetta Benchmark 6 months
Tests for this revision was automatically canceled because newer set of tests for pull-request №59 was submitted!
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Test: linux.gcc.code_quality.beautification

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20419」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「1ae0e57aa」  code diff
Scheduled at: 2024-05-14 15:17:04.153817
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←1ae0e57aa3661e79bd5e684164e0e24f2b00e603 Updated Ligand Motifs Code ---------------- Merge commit message: Removed unused constraints score function, removed set_weights calls that I do not remember why I had them,removed commented code for better presentation

Rosetta Benchmark 6 months
Tests for this revision was automatically canceled because newer set of tests for pull-request №59 was submitted!
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Test: linux.gcc.code_quality.beautification

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branch: rosetta:commits 「№20418」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「b1c3fa6c4」  code diff
Scheduled at: 2024-05-13 22:20:01.940131
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←b1c3fa6c4d04a2869b8f858b4075efd81d4e41ce Updated Ligand Motifs Code ---------------- Merge commit message: beautify

Rosetta Benchmark 6 months
Tests for this revision was automatically canceled because newer set of tests for pull-request №59 was submitted!
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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20417」
Commited by: Sergey Lyskov
GitHub commit link: 「23a00c9556f999d9」
Difference from previous tested commit:  code diff
Commit date: 2024-04-02 18:06:14
linux.gcc.python310.self.python linux.gcc.python311.self.python linux.gcc.python312.self.python linux.gcc.python36.self.python mac.clang.python310.self.python mac.clang.python311.self.python mac.clang.python312.self.python mac.clang.python38.self.python

Merge remote-tracking branch 'origin/main' into benchmark

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branch: rosetta:commits 「№20416」
Commited by: tydingcw
GitHub commit link: 「516062a199992d2a」
Difference from previous tested commit:  code diff
Commit date: 2024-02-23 23:39:58
build.debug

don't allow H to be ambig, error out

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branch: rosetta:commits 「№20415」
Commited by: Sergey Lyskov
GitHub commit link: 「3a2b345e8a34b06a」
Difference from previous tested commit:  code diff
Commit date: 2024-05-09 19:01:50
self.python

test 5

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Test: linux.gcc.python311.self.python

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branch: rosetta:commits 「№20414」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「1292c75d3」  code diff
Scheduled at: 2024-05-09 19:26:27.702902
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification ubuntu.clang.code_quality.cppcheck ubuntu.gcc.code_quality.cppcheck code_quality.merge_size serialization linux.clang.code_quality.submodule_regression linux.gcc.code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←1292c75d3d666ff18a21a1f5c0a356a92de36785 Updated Ligand Motifs Code ---------------- Merge commit message: Ran beautify on these scripts

Rosetta Benchmark 6 months
Tests for this revision was automatically canceled because newer set of tests for pull-request №59 was submitted!
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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20413」
Commited by: Claiborne Tydings
GitHub commit link: 「ec708a4c40449ea4」
Difference from previous tested commit:  code diff
Commit date: 2024-05-07 19:50:27
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify self.python windows.build.debug windows.build.release

Crosslinker Mover lanthionine (#24) This is the code to enable lanthipeptide modeling in Rosetta. Crosslinker updated to include lanthionine and methyllanthionine connections. -This includes D/L ALA steriochem for lanthionine and D/L and 3 R/S steriochem for methylanthionine (B(L/D)(R/S)) Dehydrated amino acid patches for DBU and DHU were updated/added The AmbiguouosNMRDistanceConstraints were updated to work for NCAA (hardcoding was generalized) Additionally, I noticed that the thioether lariat in simple cyc pep predict only samples cis omega bonds for the N terminal residue. I changed this to trans, which should be energetically preferred.

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branch: rosetta:commits 「№20412」
Commited by: Ari Benjamin Ginsparg
GitHub Pull Request link: 「№59」
Merge: 「ec708a4c4」← 「77ec594e3」  code diff
Scheduled at: 2024-05-09 14:35:08.241869
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python38.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify util.apps windows.build.debug windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: ec708a4c40449ea419c8fcac0d507440400bf75f←77ec594e31ba88e6257ebee1465fa3d34189be84 Updated Ligand Motifs Code ---------------- Merge commit message: Adding integration test for remove_duplicate_motifs app

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Test: linux.gcc.code_quality.beautification

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20411」
Commited by: Ari Benjamin Ginsparg
GitHub commit link: 「77ec594e31ba88e6」
Difference from previous tested commit:  code diff
Commit date: 2024-05-09 00:38:34
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification code_quality.beautify code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify windows.build.debug windows.build.release

Adding integration test for remove_duplicate_motifs app

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Test: linux.gcc.code_quality.beautification

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Test: ubuntu.gcc.code_quality.merge_size

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branch: rosetta:commits 「№20410」
Commited by: Ari Benjamin Ginsparg
GitHub commit link: 「5800b01a890c8c84」
Difference from previous tested commit:  code diff
Commit date: 2024-05-08 17:43:43
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify windows.build.debug windows.build.release

changing score function used in ddg calculation to whole

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Test: linux.gcc.code_quality.beautification

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branch: rosetta:commits 「№20409」
Commited by: Ari Benjamin Ginsparg
GitHub commit link: 「4b9b4e291c6693db」
Difference from previous tested commit:  code diff
Commit date: 2024-05-07 20:28:02
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify windows.build.debug windows.build.release

additional fixes for function calls that need to have excess parameters reduced

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Test: linux.gcc.code_quality.beautification

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking


branch: rosetta:commits 「№20408」
Commited by: Ari Benjamin Ginsparg
GitHub commit link: 「3f7b4fd161d6ba25」
Difference from previous tested commit:  code diff
Commit date: 2024-05-07 20:19:33
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
linux.clang.cxx11thread.serialization.python37.PyRosetta.unit mac.clang.python310.PyRosetta.unit mac.clang.python38.PyRosetta.unit mac.clang.python39.PyRosetta.unit mpi mpi.serialization build.header build.levels build.ninja_debug graphics static beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration performance profile linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify windows.build.debug windows.build.release

adjusting space fill analysis and print space fill matrix functions to remove usage of unused parameters

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Test: linux.gcc.build.debug

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Test: linux.gcc.cxx11thread.serialization.build.debug

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Test: linux.clang.build.ninja_debug

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Test: linux.gcc.build.release

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Test: linux.gcc.static.build.release

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